C_25_P_1_25_F_P_1_25_F_hess_orca

Title:	C_25_P_1_25_F_P_1_25_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486985
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16F2N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
C_25_P_1_25_F_P_1_25_F_hess_orca
N	1.290747	-1.365253	-1.064286
C	2.226146	-1.172961	-0.056108
C	2.863921	-2.301552	0.462912
C	3.790262	-2.185887	1.483300
C	4.092949	-0.944746	2.023705
C	3.460089	0.176356	1.511287
C	2.541474	0.078506	0.477234
C	0.465941	-0.377228	-1.614150
F	1.168167	0.613818	-2.223752
F	-0.214520	-0.997742	-2.635061
N	-0.389013	0.218435	-0.667142
C	-0.910890	1.526626	-0.864556
C	-1.388013	1.983325	-2.089201
C	-1.902001	3.267152	-2.196161
C	-1.966800	4.097312	-1.087825
C	-1.504359	3.637304	0.136357
C	-0.970965	2.364012	0.244978
C	-1.189590	-0.655386	0.133478
C	-2.453411	-1.031109	-0.307589
C	-3.250793	-1.847447	0.477954
C	-2.788477	-2.299126	1.705523
C	-1.529234	-1.922816	2.146977
C	-0.731733	-1.098717	1.367191
H	1.350838	-2.220628	-1.589368
H	2.620250	-3.281833	0.070193
H	4.270239	-3.077714	1.864472
H	4.811625	-0.853635	2.826382
H	3.687623	1.155629	1.912039
H	2.086212	0.980973	0.097919
H	-1.367202	1.344985	-2.961596
H	-2.263280	3.615369	-3.154845
H	-2.374823	5.095199	-1.176769
H	-1.548045	4.275094	1.009389
H	-0.600259	2.005936	1.197090
H	-2.818193	-0.670178	-1.260548
H	-4.234814	-2.132071	0.129638
H	-3.411215	-2.936949	2.318786
H	-1.165028	-2.265359	3.106462
H	0.246274	-0.797897	1.718091

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H24	1.005479
N1	C2	1.388658
N1	C8	1.399589
C2	C3	1.396373
C2	C7	1.396444
C3	H25	1.083769
C3	C4	1.382996
C4	C5	1.387115
C4	H26	1.082139
C5	H27	1.081243
C5	C6	1.385624
C6	C7	1.386612
C6	H28	1.082289
C7	H29	1.079625
C8	F9	1.359010
C8	N11	1.408043
C8	F10	1.374891
N11	C18	1.430202
N11	C12	1.422214
C12	C17	1.391363
C12	C13	1.391393
C13	H30	1.081196
C13	C14	1.387024
C14	C15	1.386280
C14	H31	1.082059
C15	C16	1.387112
C15	H32	1.081745
C16	C17	1.384767
C16	H33	1.082067
C17	H34	1.082663
C18	C23	1.388605
C18	C19	1.390306
C19	C20	1.385389
C19	H35	1.082344
C20	C21	1.387327
C20	H36	1.081958
C21	C22	1.386428
C21	H37	1.081995
C22	C23	1.386800
C22	H38	1.081940
C23	H39	1.081721

Total SCF energy

	Value	Units
Total Energy	-1040.66283010	Eh
Nuclear Repulsion	1924.51819279	Eh
Electronic Energy	-2965.18102289	Eh
One Electron Energy	-5244.09920196	Eh
Two Electron Energy	2278.91817907	Eh
Potential Energy	-2073.73102198	Eh
Kinetic Energy	1033.06819187	Eh
Virial Ratio	2.00735154

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23509	1.88174	-0.35334
y	0.89335	-1.25926	-0.36592
z	12.89092	-12.40537	0.48555
μ [Debye]			1.78742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1040.6628301	Eh
Dispersion correction	-0.03093114	Eh
Final Single Point Energy	-1040.61998584	Eh
Nuclear Repulsion	1924.51819279	Eh
Zero point vibrational energy	0.31750189	Eh


Total enthalpy	-1040.28315333	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0274092	Eh
Rotational entropy	0.01633635	Eh
Translational entropy	0.0204752	Eh
Final entropy	0.06422075	Eh
Final Gibbs free energy	-1040.34737408	Eh

Report data

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